CombeChem: semantic support for the chemical information life cycle

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Description/Abstract

“CombeChem” provided experience of e-science semantic support for the chemical data lifecycle, from inception in the laboratory to dissemination of data, showing how laboratory data should be recorded, using electronic laboratory notebooks, enriched with appropriate metadata, to ensure information can be correctly understood when subsequently accessed, (“Annotation@Source”). Chemical information results from a chain of analysis & data integration. Current chemical data storage methodologies place restrictions on the use of this data; absence of sufficient high-quality metadata, particularly in a computer readable form, prevents automated access to the data without significant human intervention. The Semantic web approach enhances the data by making use of unique identifiers and relationships described with RDF. This informs new routes to dissemination, with data and ideas being treated by parallel but linked methods; a Grid style access to information spread across several administrative domains - individual laboratories to national repositories - the concept of “Publication@Source”.